[1-({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)piperidin-2-yl]methanamine

• ChemBase ID: 501623
• Molecular Formular: C21H36N4
• Molecular Mass: 344.53734
• Monoisotopic Mass: 344.29399717
• SMILES: c1(c(c(CN2CCN(CC2)C)cc(c1)C)C)CN1C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1Cc1cc(C)cc(c1C)CN1CCN(CC1)C
• InChI: InChI=1S/C21H36N4/c1-17-12-19(15-24-10-8-23(3)9-11-24)18(2)20(13-17)16-25-7-5-4-6-21(25)14-22/h12-13,21H,4-11,14-16,22H2,1-3H3
• InChIKey: IMKOFFAFDUDTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)piperidin-2-yl]methanamine
• IUPAC Traditional name: [1-({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)piperidin-2-yl]methanamine
• Synonyms: 1-(1-{2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]benzyl}piperidin-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5872846
• LogD (pH = 7.4): -0.6276572
• Log P: 2.843151
• Molar Refractivity: 109.0379 cm^3
• Polarizability: 42.501987 Å^3
• Polar Surface Area: 35.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -1.94
• Polar Surface Area: 35.74 Å^2
• Rotatable Bonds: 5